[2-(2-fluorophenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone

C24H17FN2O6S2 — CID 123635864

About [2-(2-fluorophenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone

[2-(2-fluorophenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 123635864) has the molecular formula C24H17FN2O6S2 and a molecular weight of 512.54 g/mol. Its IUPAC name is [2-(2-fluorophenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

• Compound Name: [2-(2-fluorophenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
• PubChem CID: 123635864
• Molecular Formula: C24H17FN2O6S2
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.05
• IUPAC Name: [2-(2-fluorophenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
• SMILES: Cc1ccc(C(=O)c2c(O)c(O)n(-c3nc4ccc(S(C)(=O)=O)cc4s3)c2-c2ccccc2F)o1
• InChI: InChI=1S/C24H17FN2O6S2/c1-12-7-10-17(33-12)21(28)19-20(14-5-3-4-6-15(14)25)27(23(30)22(19)29)24-26-16-9-8-13(35(2,31)32)11-18(16)34-24/h3-11,29-30H,1-2H3
• InChIKey: JFCMUUPVOSVUMF-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 122.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluorophenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone?

The IUPAC name of [2-(2-fluorophenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone (CID 123635864) is [2-(2-fluorophenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

What is the SMILES notation for [2-(2-fluorophenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone?

The canonical SMILES for [2-(2-fluorophenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)c2c(O)c(O)n(-c3nc4ccc(S(C)(=O)=O)cc4s3)c2-c2ccccc2F)o1.

What is the InChIKey of [2-(2-fluorophenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone?

The InChIKey is JFCMUUPVOSVUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O6S2/c1-12-7-10-17(33-12)21(28)19-20(14-5-3-4-6-15(14)25)27(23(30)22(19)29)24-26-16-9-8-13(35(2,31)32)11-18(16)34-24/h3-11,29-30H,1-2H3.

What are the key properties of [2-(2-fluorophenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone?

[2-(2-fluorophenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 512.54 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-fluorophenyl)-4,5-dihydroxy-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 123635864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).